5-[6-[[6-methoxy-5-(2-oxa-5-azabicyclo[2.2.2]oct-1(6)-ene-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C29H28N6O5 — CID 166648520

About 5-[6-[[6-methoxy-5-(2-oxa-5-azabicyclo[2.2.2]oct-1(6)-ene-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[6-[[6-methoxy-5-(2-oxa-5-azabicyclo[2.2.2]oct-1(6)-ene-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 166648520) has the molecular formula C29H28N6O5 and a molecular weight of 540.58 g/mol. Its IUPAC name is 5-[6-[[6-methoxy-5-(2-oxa-5-azabicyclo[2.2.2]oct-1(6)-ene-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[6-[[6-methoxy-5-(2-oxa-5-azabicyclo[2.2.2]oct-1(6)-ene-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 166648520
• Molecular Formula: C29H28N6O5
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.21
• IUPAC Name: 5-[6-[[6-methoxy-5-(2-oxa-5-azabicyclo[2.2.2]oct-1(6)-ene-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: COc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1C(=O)N1C=C2CCC1CO2
• InChI: InChI=1S/C29H28N6O5/c1-37-28-23(29(36)35-15-22-4-3-20(35)16-39-22)5-7-26(34-28)33-27-13-24(31-17-32-27)18-2-6-25(19(12-18)14-30)40-21-8-10-38-11-9-21/h2,5-7,12-13,15,17,20-21H,3-4,8-11,16H2,1H3,(H,31,32,33,34)
• InChIKey: DLWVEVKUFVNLDK-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 131.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[6-methoxy-5-(2-oxa-5-azabicyclo[2.2.2]oct-1(6)-ene-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[6-[[6-methoxy-5-(2-oxa-5-azabicyclo[2.2.2]oct-1(6)-ene-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 166648520) is 5-[6-[[6-methoxy-5-(2-oxa-5-azabicyclo[2.2.2]oct-1(6)-ene-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[6-[[6-methoxy-5-(2-oxa-5-azabicyclo[2.2.2]oct-1(6)-ene-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[6-[[6-methoxy-5-(2-oxa-5-azabicyclo[2.2.2]oct-1(6)-ene-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1C(=O)N1C=C2CCC1CO2.

What is the InChIKey of 5-[6-[[6-methoxy-5-(2-oxa-5-azabicyclo[2.2.2]oct-1(6)-ene-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is DLWVEVKUFVNLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O5/c1-37-28-23(29(36)35-15-22-4-3-20(35)16-39-22)5-7-26(34-28)33-27-13-24(31-17-32-27)18-2-6-25(19(12-18)14-30)40-21-8-10-38-11-9-21/h2,5-7,12-13,15,17,20-21H,3-4,8-11,16H2,1H3,(H,31,32,33,34).

What are the key properties of 5-[6-[[6-methoxy-5-(2-oxa-5-azabicyclo[2.2.2]oct-1(6)-ene-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[6-[[6-methoxy-5-(2-oxa-5-azabicyclo[2.2.2]oct-1(6)-ene-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 540.58 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[6-methoxy-5-(2-oxa-5-azabicyclo[2.2.2]oct-1(6)-ene-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 166648520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).